CAS 741705-70-4

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Also known as: D-threo-ritalinic acid hydrochloride, Mk6ct5px5d, 2iey1kk135, Methylphenidate acid hydrochloride, d-, 741705-70-4, Ritalinic acid hydrochloride, d-threo-

Molecular Formula

C₁₃H₁₈ClNO₂

Molecular Weight

255.74 g/mol

InChI Key

SCUMDQFFZZGUQY-MNMPKAIFSA-N

FDA UNII

MK6CT5PX5D

1 2D Structure

CAS 741705-70-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetic acid;hydrochloride

2.1.2 InChI

InChI=1S/C13H17NO2.ClH/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11;/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16);1H/t11-,12-;/m1./s1

2.1.3 InChI Key

SCUMDQFFZZGUQY-MNMPKAIFSA-N

2.1.4 Canonical SMILES

C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O.Cl

2.1.5 Isomeric SMILES

C1CCN[C@H](C1)[C@@H](C2=CC=CC=C2)C(=O)O.Cl

2.2 Other Identifiers

2.2.1 UNII

MK6CT5PX5D

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. D-threo-ritalinic Acid Hydrochloride

2. Mk6ct5px5d

3. 2iey1kk135

4. Methylphenidate Acid Hydrochloride, D-

5. 741705-70-4

6. Ritalinic Acid Hydrochloride, D-threo-

7. Methylphenidate Related Compound A [usp-rs]

8. Alpha-phenyl-2-piperidineacetic Acid Hydrochloride

9. Methylphenidate Related Compound A

10. Unii-mk6ct5px5d

11. Unii-2iey1kk135

12. Q27254783

13. (2r)-2-phenyl-2-[(2r)-piperidin-2-yl]acetic Acid Hydrochloride

14. 2-piperidineacetic Acid, Alpha-phenyl-, Hydrochloride, (alphar,2r)-

15. 2-piperidineacetic Acid, Alpha-phenyl-, Hydrochloride (1:1), (alphar,2r)-

16. 2-piperidineacetic Acid, .alpha.-phenyl-, Hydrochloride (1:1), (.alpha.r,2r)-

17. 2-piperidineacetic Acid, .alpha.-phenyl-, Hydrochloride (1:1), (.alpha.r,2r)-rel-

18. 2-piperidineacetic Acid, .alpha.-phenyl-, Hydrochloride, (.alpha.r,2r)-

2.4 Create Date

2010-12-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈ClNO₂
Molecular Weight	255.74 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	255.1026065 g/mol
Monoisotopic Mass	255.1026065 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	236
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2